Enantioselective Processes at Surfaces Studied by High-Dimensional Neural Network Potentials

高维神经网络势研究表面的对映选择性过程

• 批准号: 76899711
• 负责人: Professor Dr. Jörg Behler
• 金额: --
• 依托单位: Lehrstuhl für Theoretische Chemie II
• 依托单位国家: 德国
• 项目类别: Independent Junior Research Groups
• 财政年份: 2008
• 资助国家: 德国
• 起止时间: 2007-12-31 至 2014-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/76899711?language=en
• 关键词: Enantioselective; Processes; Surfaces; Studied; Dimensional

Studying molecule-surface interactions is crucial for the understanding of many important processes ranging from heterogeneous catalysis to life science. In particular the interaction of chiral organic molecules with solid surfaces is of high relevance in both fields. In recent years enantioselective processes at surfaces have emerged as a promising new tool in heterogeneous catalysis for the production of enantiopure pharmaceuticals. The underlying processes, however, are poorly understood at the atomic level thus hindering systematic progress. In particular, the theoretical investigation of these processes is hampered by the large systems, preventing a direct application of modern computational chemistry tools like density-functional theory (DFT). The aim of the current project is to develop, implement and test a new type of neural network potential for high-dimensional multicomponent systems, which is based on DFT and correlated methods, but is much faster to evaluate. This potential will be applied to a detailed study of the individual steps of enantioselective heterogeneous catalysis under realistic conditions. As it allows structural and dynamical studies of very large systems, the method is general and will be applicable to a wide range of complex chemical reactions.

研究分子-表面相互作用对于理解从多相催化到生命科学的许多重要过程至关重要。特别是手性有机分子与固体表面的相互作用在这两个领域都具有高度相关性。近年来，表面对映选择性过程已成为多相催化生产对映体纯药物的一种有前途的新工具。然而，人们对原子层面的基本过程知之甚少，从而阻碍了系统的进步。特别是，这些过程的理论研究受到大型系统的阻碍，阻碍了密度泛函理论（DFT）等现代计算化学工具的直接应用。当前项目的目标是开发、实施和测试一种适用于高维多组分系统的新型神经网络潜力，该系统基于 DFT 和相关方法，但评估速度要快得多。这种潜力将应用于对现实条件下对映选择性多相催化各个步骤的详细研究。由于它允许对非常大的系统进行结构和动力学研究，因此该方法具有通用性，适用于各种复杂的化学反应。

项目成果

How van der Waals interactions determine the unique properties of water

• DOI: 10.1073/pnas.1602375113
• 发表时间: 2016-07-26
• 期刊: PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
• 影响因子: 11.1
• 作者: Morawietz, Tobias;Singraber, Andreas;Behler, Joerg
• 通讯作者: Behler, Joerg